MolNFT v1 · #130353 · protein
Crystal structure of factor viia in complex with 2-[(1- aminoisoquinolin-6-YL)AMINO]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1- (2-phenylpyrrolidin-1-YL)ETHANONE
5PAQ · Coagulation factor VII light chain: “Crystal structure of factor viia in complex with 2-[(1- aminoisoquinolin-6-YL)AMINO]-2-(3-ethoxy-4-propan-2-yl…”. X-ray diffraction, 4 ligands (7ZA, CA, CL), 3 pockets (best druggability 0.44).…
- PDB
- 5PAQ
- Type
- protein
- Length
- 308 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor VII light chain; Coagulation factor VII heavy chain
- EC
- 3.4.21.21
- UniProt
- P08709
- Ligands
- 7ZA, CA, CL, SO4
- Pockets
- 3 · best druggability 0.44
Structure
x-ray diffraction · 2 distinct chains · 15% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor VII light chain (EC 3.4.21.21) | protein | 58 | 16% helix, 28% strand | P08709 |
| B | Coagulation factor VII heavy chain (EC 3.4.21.21) | protein | 250 | 15% helix, 37% strand | P08709 |
Ligands and binding sites
- 7ZA · 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl) ethanone · ligand · chains B
- CA · Calcium ion · metal · chains B
- CL · Chloride ion · ion · 3 copies · chains A, B
- SO4 · Sulfate ion · ion · chains B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 134 | 0.44 | 0.76 | 21 | empty |
| 2 | 133 | 0.44 | 0.76 | 31 | 7ZA |
| 3 | 52 | 0.36 | 0.79 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1052 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P08709
- Elsewhere: RCSB PDB 5PAQ · PDBe 5PAQ · UniProt P08709
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